USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 149:sc= -0.237 (180deg=-1.19) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.791 K(o=-0.79,f=-0.056) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.4 USER MOD Single : A 49 LYS NZ :NH3+ -173:sc= 1.31 (180deg=1.16) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.27 K(o=-0.27,f=-1.2) USER MOD Single : A 62 GLN : amide:sc= -0.884 K(o=-0.88,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 8.194 -4.144 -1.493 1.00 22.25 N ATOM 314 CA LEU A 22 7.439 -2.963 -1.928 1.00 1.01 C ATOM 315 C LEU A 22 8.362 -1.881 -2.511 1.00 3.51 C ATOM 316 O LEU A 22 9.567 -1.879 -2.252 1.00 51.12 O ATOM 317 CB LEU A 22 6.672 -2.377 -0.737 1.00 34.31 C ATOM 318 CG LEU A 22 5.659 -3.318 -0.071 1.00 53.33 C ATOM 319 CD1 LEU A 22 5.089 -2.682 1.190 1.00 24.41 C ATOM 320 CD2 LEU A 22 4.535 -3.684 -1.037 1.00 22.04 C ATOM 0 HA LEU A 22 6.748 -3.280 -2.709 1.00 1.01 H new ATOM 0 HB2 LEU A 22 7.394 -2.058 0.015 1.00 34.31 H new ATOM 0 HB3 LEU A 22 6.145 -1.484 -1.072 1.00 34.31 H new ATOM 0 HG LEU A 22 6.181 -4.234 0.206 1.00 53.33 H new ATOM 0 HD11 LEU A 22 4.373 -3.363 1.649 1.00 24.41 H new ATOM 0 HD12 LEU A 22 5.897 -2.478 1.892 1.00 24.41 H new ATOM 0 HD13 LEU A 22 4.588 -1.749 0.932 1.00 24.41 H new ATOM 0 HD21 LEU A 22 3.831 -4.352 -0.540 1.00 22.04 H new ATOM 0 HD22 LEU A 22 4.016 -2.778 -1.351 1.00 22.04 H new ATOM 0 HD23 LEU A 22 4.954 -4.184 -1.910 1.00 22.04 H new ATOM 332 N PRO A 23 7.809 -0.954 -3.320 1.00 73.42 N ATOM 333 CA PRO A 23 8.554 0.231 -3.791 1.00 43.42 C ATOM 334 C PRO A 23 9.094 1.098 -2.634 1.00 31.44 C ATOM 335 O PRO A 23 8.504 1.161 -1.551 1.00 70.24 O ATOM 336 CB PRO A 23 7.505 1.010 -4.605 1.00 1.31 C ATOM 337 CG PRO A 23 6.499 -0.015 -5.010 1.00 72.30 C ATOM 338 CD PRO A 23 6.441 -1.002 -3.877 1.00 12.13 C ATOM 0 HA PRO A 23 9.439 -0.050 -4.362 1.00 43.42 H new ATOM 0 HB2 PRO A 23 7.048 1.799 -4.008 1.00 1.31 H new ATOM 0 HB3 PRO A 23 7.955 1.488 -5.475 1.00 1.31 H new ATOM 0 HG2 PRO A 23 5.524 0.441 -5.182 1.00 72.30 H new ATOM 0 HG3 PRO A 23 6.791 -0.504 -5.940 1.00 72.30 H new ATOM 0 HD2 PRO A 23 5.694 -0.721 -3.135 1.00 12.13 H new ATOM 0 HD3 PRO A 23 6.183 -2.002 -4.226 1.00 12.13 H new ATOM 346 N ALA A 24 10.213 1.778 -2.872 1.00 42.40 N ATOM 347 CA ALA A 24 10.847 2.609 -1.841 1.00 32.23 C ATOM 348 C ALA A 24 10.214 4.009 -1.752 1.00 22.23 C ATOM 349 O ALA A 24 10.505 4.777 -0.830 1.00 3.31 O ATOM 350 CB ALA A 24 12.342 2.727 -2.115 1.00 33.21 C ATOM 0 H ALA A 24 10.702 1.773 -3.767 1.00 42.40 H new ATOM 0 HA ALA A 24 10.687 2.118 -0.881 1.00 32.23 H new ATOM 0 HB1 ALA A 24 12.805 3.345 -1.346 1.00 33.21 H new ATOM 0 HB2 ALA A 24 12.793 1.735 -2.104 1.00 33.21 H new ATOM 0 HB3 ALA A 24 12.498 3.186 -3.091 1.00 33.21 H new ATOM 356 N ASN A 25 9.350 4.342 -2.711 1.00 61.51 N ATOM 357 CA ASN A 25 8.747 5.680 -2.779 1.00 71.44 C ATOM 358 C ASN A 25 7.231 5.658 -2.501 1.00 1.23 C ATOM 359 O ASN A 25 6.521 6.567 -2.922 1.00 60.01 O ATOM 360 CB ASN A 25 9.007 6.299 -4.160 1.00 44.32 C ATOM 361 CG ASN A 25 10.481 6.325 -4.516 1.00 51.55 C ATOM 362 OD1 ASN A 25 11.000 5.414 -5.157 1.00 12.13 O ATOM 363 ND2 ASN A 25 11.172 7.363 -4.097 1.00 2.25 N ATOM 0 H ASN A 25 9.050 3.708 -3.451 1.00 61.51 H new ATOM 0 HA ASN A 25 9.214 6.284 -2.001 1.00 71.44 H new ATOM 0 HB2 ASN A 25 8.464 5.733 -4.917 1.00 44.32 H new ATOM 0 HB3 ASN A 25 8.614 7.315 -4.179 1.00 44.32 H new ATOM 0 HD21 ASN A 25 12.169 7.428 -4.302 1.00 2.25 H new ATOM 0 HD22 ASN A 25 10.711 8.102 -3.567 1.00 2.25 H new ATOM 370 N LEU A 26 6.747 4.648 -1.766 1.00 24.11 N ATOM 371 CA LEU A 26 5.305 4.513 -1.463 1.00 55.12 C ATOM 372 C LEU A 26 4.676 5.846 -1.015 1.00 32.44 C ATOM 373 O LEU A 26 3.613 6.241 -1.500 1.00 60.23 O ATOM 374 CB LEU A 26 5.081 3.451 -0.372 1.00 51.32 C ATOM 375 CG LEU A 26 5.416 2.004 -0.771 1.00 51.12 C ATOM 376 CD1 LEU A 26 5.267 1.067 0.428 1.00 55.25 C ATOM 377 CD2 LEU A 26 4.531 1.547 -1.932 1.00 51.43 C ATOM 0 H LEU A 26 7.328 3.910 -1.368 1.00 24.11 H new ATOM 0 HA LEU A 26 4.816 4.203 -2.387 1.00 55.12 H new ATOM 0 HB2 LEU A 26 5.682 3.717 0.497 1.00 51.32 H new ATOM 0 HB3 LEU A 26 4.037 3.490 -0.061 1.00 51.32 H new ATOM 0 HG LEU A 26 6.454 1.970 -1.102 1.00 51.12 H new ATOM 0 HD11 LEU A 26 5.508 0.048 0.126 1.00 55.25 H new ATOM 0 HD12 LEU A 26 5.946 1.380 1.221 1.00 55.25 H new ATOM 0 HD13 LEU A 26 4.241 1.104 0.793 1.00 55.25 H new ATOM 0 HD21 LEU A 26 4.783 0.521 -2.200 1.00 51.43 H new ATOM 0 HD22 LEU A 26 3.484 1.597 -1.633 1.00 51.43 H new ATOM 0 HD23 LEU A 26 4.694 2.197 -2.792 1.00 51.43 H new ATOM 389 N ASP A 27 5.341 6.538 -0.092 1.00 1.42 N ATOM 390 CA ASP A 27 4.845 7.818 0.424 1.00 70.32 C ATOM 391 C ASP A 27 4.968 8.936 -0.626 1.00 75.42 C ATOM 392 O ASP A 27 4.161 9.866 -0.660 1.00 33.12 O ATOM 393 CB ASP A 27 5.607 8.193 1.702 1.00 3.25 C ATOM 394 CG ASP A 27 5.023 9.416 2.385 1.00 51.20 C ATOM 395 OD1 ASP A 27 4.100 9.256 3.210 1.00 73.22 O ATOM 396 OD2 ASP A 27 5.472 10.544 2.090 1.00 51.02 O ATOM 0 H ASP A 27 6.226 6.236 0.316 1.00 1.42 H new ATOM 0 HA ASP A 27 3.786 7.704 0.657 1.00 70.32 H new ATOM 0 HB2 ASP A 27 5.589 7.350 2.393 1.00 3.25 H new ATOM 0 HB3 ASP A 27 6.652 8.381 1.457 1.00 3.25 H new ATOM 401 N ASP A 28 5.976 8.835 -1.483 1.00 72.23 N ATOM 402 CA ASP A 28 6.215 9.828 -2.533 1.00 4.44 C ATOM 403 C ASP A 28 5.249 9.621 -3.717 1.00 75.42 C ATOM 404 O ASP A 28 4.959 10.551 -4.476 1.00 42.13 O ATOM 405 CB ASP A 28 7.670 9.726 -3.004 1.00 2.41 C ATOM 406 CG ASP A 28 8.071 10.862 -3.927 1.00 14.14 C ATOM 407 OD1 ASP A 28 8.399 11.953 -3.415 1.00 50.11 O ATOM 408 OD2 ASP A 28 8.082 10.667 -5.161 1.00 51.40 O ATOM 0 H ASP A 28 6.649 8.069 -1.474 1.00 72.23 H new ATOM 0 HA ASP A 28 6.034 10.823 -2.127 1.00 4.44 H new ATOM 0 HB2 ASP A 28 8.329 9.720 -2.135 1.00 2.41 H new ATOM 0 HB3 ASP A 28 7.814 8.777 -3.520 1.00 2.41 H new ATOM 413 N MET A 29 4.749 8.394 -3.850 1.00 54.15 N ATOM 414 CA MET A 29 3.820 8.025 -4.923 1.00 72.52 C ATOM 415 C MET A 29 2.415 8.609 -4.694 1.00 63.33 C ATOM 416 O MET A 29 2.161 9.301 -3.707 1.00 1.33 O ATOM 417 CB MET A 29 3.747 6.494 -5.030 1.00 14.33 C ATOM 418 CG MET A 29 5.044 5.852 -5.516 1.00 40.43 C ATOM 419 SD MET A 29 5.128 4.078 -5.182 1.00 71.52 S ATOM 420 CE MET A 29 3.655 3.486 -6.008 1.00 61.24 C ATOM 0 H MET A 29 4.975 7.626 -3.218 1.00 54.15 H new ATOM 0 HA MET A 29 4.196 8.445 -5.856 1.00 72.52 H new ATOM 0 HB2 MET A 29 3.491 6.082 -4.054 1.00 14.33 H new ATOM 0 HB3 MET A 29 2.940 6.224 -5.711 1.00 14.33 H new ATOM 0 HG2 MET A 29 5.145 6.019 -6.588 1.00 40.43 H new ATOM 0 HG3 MET A 29 5.889 6.346 -5.036 1.00 40.43 H new ATOM 0 HE1 MET A 29 3.824 2.472 -6.371 1.00 61.24 H new ATOM 0 HE2 MET A 29 2.820 3.486 -5.307 1.00 61.24 H new ATOM 0 HE3 MET A 29 3.422 4.139 -6.849 1.00 61.24 H new ATOM 430 N LYS A 30 1.501 8.318 -5.613 1.00 25.14 N ATOM 431 CA LYS A 30 0.140 8.865 -5.562 1.00 20.23 C ATOM 432 C LYS A 30 -0.842 7.888 -4.890 1.00 21.43 C ATOM 433 O LYS A 30 -0.637 6.674 -4.910 1.00 43.31 O ATOM 434 CB LYS A 30 -0.324 9.195 -6.986 1.00 51.31 C ATOM 435 CG LYS A 30 0.499 10.294 -7.654 1.00 22.22 C ATOM 436 CD LYS A 30 0.158 10.445 -9.133 1.00 11.42 C ATOM 437 CE LYS A 30 0.566 9.216 -9.940 1.00 33.51 C ATOM 438 NZ LYS A 30 0.262 9.373 -11.386 1.00 72.34 N ATOM 0 H LYS A 30 1.674 7.703 -6.408 1.00 25.14 H new ATOM 0 HA LYS A 30 0.155 9.773 -4.958 1.00 20.23 H new ATOM 0 HB2 LYS A 30 -0.273 8.292 -7.595 1.00 51.31 H new ATOM 0 HB3 LYS A 30 -1.370 9.501 -6.957 1.00 51.31 H new ATOM 0 HG2 LYS A 30 0.322 11.240 -7.143 1.00 22.22 H new ATOM 0 HG3 LYS A 30 1.560 10.068 -7.548 1.00 22.22 H new ATOM 0 HD2 LYS A 30 -0.913 10.612 -9.243 1.00 11.42 H new ATOM 0 HD3 LYS A 30 0.661 11.325 -9.533 1.00 11.42 H new ATOM 0 HE2 LYS A 30 1.633 9.036 -9.811 1.00 33.51 H new ATOM 0 HE3 LYS A 30 0.046 8.339 -9.553 1.00 33.51 H new ATOM 0 HZ1 LYS A 30 0.555 8.516 -11.897 1.00 72.34 H new ATOM 0 HZ2 LYS A 30 -0.760 9.519 -11.512 1.00 72.34 H new ATOM 0 HZ3 LYS A 30 0.778 10.194 -11.762 1.00 72.34 H new ATOM 452 N VAL A 31 -1.915 8.436 -4.308 1.00 12.23 N ATOM 453 CA VAL A 31 -2.937 7.631 -3.615 1.00 2.12 C ATOM 454 C VAL A 31 -3.454 6.476 -4.495 1.00 14.01 C ATOM 455 O VAL A 31 -3.531 5.329 -4.048 1.00 14.11 O ATOM 456 CB VAL A 31 -4.137 8.510 -3.162 1.00 1.22 C ATOM 457 CG1 VAL A 31 -5.187 7.673 -2.431 1.00 74.51 C ATOM 458 CG2 VAL A 31 -3.662 9.669 -2.282 1.00 13.41 C ATOM 0 H VAL A 31 -2.102 9.439 -4.302 1.00 12.23 H new ATOM 0 HA VAL A 31 -2.452 7.207 -2.736 1.00 2.12 H new ATOM 0 HB VAL A 31 -4.601 8.927 -4.056 1.00 1.22 H new ATOM 0 HG11 VAL A 31 -6.015 8.313 -2.126 1.00 74.51 H new ATOM 0 HG12 VAL A 31 -5.558 6.893 -3.096 1.00 74.51 H new ATOM 0 HG13 VAL A 31 -4.738 7.215 -1.550 1.00 74.51 H new ATOM 0 HG21 VAL A 31 -4.519 10.270 -1.978 1.00 13.41 H new ATOM 0 HG22 VAL A 31 -3.163 9.273 -1.397 1.00 13.41 H new ATOM 0 HG23 VAL A 31 -2.965 10.290 -2.844 1.00 13.41 H new ATOM 468 N ALA A 32 -3.797 6.788 -5.747 1.00 40.03 N ATOM 469 CA ALA A 32 -4.279 5.776 -6.702 1.00 5.45 C ATOM 470 C ALA A 32 -3.290 4.607 -6.841 1.00 32.30 C ATOM 471 O ALA A 32 -3.685 3.439 -6.815 1.00 43.45 O ATOM 472 CB ALA A 32 -4.533 6.420 -8.061 1.00 10.44 C ATOM 0 H ALA A 32 -3.751 7.733 -6.127 1.00 40.03 H new ATOM 0 HA ALA A 32 -5.214 5.370 -6.315 1.00 5.45 H new ATOM 0 HB1 ALA A 32 -4.889 5.664 -8.761 1.00 10.44 H new ATOM 0 HB2 ALA A 32 -5.285 7.202 -7.958 1.00 10.44 H new ATOM 0 HB3 ALA A 32 -3.607 6.854 -8.437 1.00 10.44 H new ATOM 478 N GLU A 33 -2.004 4.936 -6.971 1.00 61.03 N ATOM 479 CA GLU A 33 -0.942 3.926 -7.079 1.00 54.15 C ATOM 480 C GLU A 33 -1.004 2.925 -5.916 1.00 21.21 C ATOM 481 O GLU A 33 -1.009 1.707 -6.120 1.00 33.34 O ATOM 482 CB GLU A 33 0.430 4.617 -7.085 1.00 3.21 C ATOM 483 CG GLU A 33 0.630 5.621 -8.218 1.00 64.23 C ATOM 484 CD GLU A 33 0.838 4.958 -9.570 1.00 22.41 C ATOM 485 OE1 GLU A 33 1.987 4.575 -9.874 1.00 30.14 O ATOM 486 OE2 GLU A 33 -0.136 4.827 -10.338 1.00 55.42 O ATOM 0 H GLU A 33 -1.668 5.899 -7.005 1.00 61.03 H new ATOM 0 HA GLU A 33 -1.089 3.379 -8.011 1.00 54.15 H new ATOM 0 HB2 GLU A 33 0.568 5.130 -6.133 1.00 3.21 H new ATOM 0 HB3 GLU A 33 1.206 3.855 -7.151 1.00 3.21 H new ATOM 0 HG2 GLU A 33 -0.238 6.278 -8.271 1.00 64.23 H new ATOM 0 HG3 GLU A 33 1.491 6.249 -7.991 1.00 64.23 H new ATOM 493 N LEU A 34 -1.063 3.463 -4.699 1.00 23.23 N ATOM 494 CA LEU A 34 -1.125 2.655 -3.477 1.00 3.15 C ATOM 495 C LEU A 34 -2.400 1.800 -3.434 1.00 50.34 C ATOM 496 O LEU A 34 -2.353 0.605 -3.140 1.00 30.44 O ATOM 497 CB LEU A 34 -1.075 3.577 -2.251 1.00 53.23 C ATOM 498 CG LEU A 34 0.124 4.541 -2.199 1.00 31.11 C ATOM 499 CD1 LEU A 34 0.008 5.493 -1.009 1.00 5.32 C ATOM 500 CD2 LEU A 34 1.438 3.764 -2.144 1.00 10.32 C ATOM 0 H LEU A 34 -1.069 4.469 -4.530 1.00 23.23 H new ATOM 0 HA LEU A 34 -0.269 1.981 -3.470 1.00 3.15 H new ATOM 0 HB2 LEU A 34 -1.993 4.164 -2.221 1.00 53.23 H new ATOM 0 HB3 LEU A 34 -1.062 2.959 -1.353 1.00 53.23 H new ATOM 0 HG LEU A 34 0.118 5.139 -3.111 1.00 31.11 H new ATOM 0 HD11 LEU A 34 0.867 6.164 -0.995 1.00 5.32 H new ATOM 0 HD12 LEU A 34 -0.907 6.078 -1.099 1.00 5.32 H new ATOM 0 HD13 LEU A 34 -0.018 4.917 -0.084 1.00 5.32 H new ATOM 0 HD21 LEU A 34 2.273 4.464 -2.108 1.00 10.32 H new ATOM 0 HD22 LEU A 34 1.452 3.136 -1.253 1.00 10.32 H new ATOM 0 HD23 LEU A 34 1.528 3.138 -3.032 1.00 10.32 H new ATOM 512 N LYS A 35 -3.538 2.422 -3.739 1.00 53.44 N ATOM 513 CA LYS A 35 -4.827 1.726 -3.741 1.00 12.11 C ATOM 514 C LYS A 35 -4.807 0.505 -4.671 1.00 23.13 C ATOM 515 O LYS A 35 -5.374 -0.541 -4.352 1.00 15.14 O ATOM 516 CB LYS A 35 -5.952 2.682 -4.158 1.00 1.15 C ATOM 517 CG LYS A 35 -6.164 3.841 -3.188 1.00 73.51 C ATOM 518 CD LYS A 35 -7.270 4.784 -3.656 1.00 71.30 C ATOM 519 CE LYS A 35 -8.622 4.085 -3.735 1.00 40.21 C ATOM 520 NZ LYS A 35 -9.700 5.016 -4.154 1.00 31.44 N ATOM 0 H LYS A 35 -3.595 3.409 -3.989 1.00 53.44 H new ATOM 0 HA LYS A 35 -5.012 1.375 -2.726 1.00 12.11 H new ATOM 0 HB2 LYS A 35 -5.728 3.083 -5.146 1.00 1.15 H new ATOM 0 HB3 LYS A 35 -6.881 2.119 -4.246 1.00 1.15 H new ATOM 0 HG2 LYS A 35 -6.416 3.448 -2.203 1.00 73.51 H new ATOM 0 HG3 LYS A 35 -5.234 4.399 -3.081 1.00 73.51 H new ATOM 0 HD2 LYS A 35 -7.339 5.630 -2.972 1.00 71.30 H new ATOM 0 HD3 LYS A 35 -7.012 5.187 -4.636 1.00 71.30 H new ATOM 0 HE2 LYS A 35 -8.562 3.257 -4.441 1.00 40.21 H new ATOM 0 HE3 LYS A 35 -8.868 3.658 -2.763 1.00 40.21 H new ATOM 0 HZ1 LYS A 35 -10.604 4.504 -4.196 1.00 31.44 H new ATOM 0 HZ2 LYS A 35 -9.774 5.793 -3.467 1.00 31.44 H new ATOM 0 HZ3 LYS A 35 -9.478 5.404 -5.093 1.00 31.44 H new ATOM 534 N GLN A 36 -4.145 0.642 -5.820 1.00 10.12 N ATOM 535 CA GLN A 36 -4.024 -0.467 -6.770 1.00 45.43 C ATOM 536 C GLN A 36 -3.216 -1.633 -6.178 1.00 52.31 C ATOM 537 O GLN A 36 -3.674 -2.775 -6.188 1.00 62.24 O ATOM 538 CB GLN A 36 -3.387 0.016 -8.080 1.00 1.14 C ATOM 539 CG GLN A 36 -4.244 1.027 -8.838 1.00 4.12 C ATOM 540 CD GLN A 36 -5.559 0.447 -9.349 1.00 32.44 C ATOM 541 OE1 GLN A 36 -6.571 1.140 -9.416 1.00 13.14 O ATOM 542 NE2 GLN A 36 -5.554 -0.817 -9.745 1.00 2.21 N ATOM 0 H GLN A 36 -3.686 1.504 -6.115 1.00 10.12 H new ATOM 0 HA GLN A 36 -5.029 -0.834 -6.981 1.00 45.43 H new ATOM 0 HB2 GLN A 36 -2.419 0.465 -7.860 1.00 1.14 H new ATOM 0 HB3 GLN A 36 -3.200 -0.844 -8.723 1.00 1.14 H new ATOM 0 HG2 GLN A 36 -4.458 1.872 -8.184 1.00 4.12 H new ATOM 0 HG3 GLN A 36 -3.674 1.414 -9.683 1.00 4.12 H new ATOM 0 HE21 GLN A 36 -4.699 -1.369 -9.678 1.00 2.21 H new ATOM 0 HE22 GLN A 36 -6.405 -1.238 -10.117 1.00 2.21 H new ATOM 551 N GLU A 37 -2.027 -1.346 -5.647 1.00 32.05 N ATOM 552 CA GLU A 37 -1.173 -2.388 -5.051 1.00 2.55 C ATOM 553 C GLU A 37 -1.844 -3.053 -3.835 1.00 72.12 C ATOM 554 O GLU A 37 -1.475 -4.161 -3.434 1.00 51.41 O ATOM 555 CB GLU A 37 0.198 -1.807 -4.677 1.00 51.33 C ATOM 556 CG GLU A 37 1.022 -1.398 -5.896 1.00 20.22 C ATOM 557 CD GLU A 37 2.403 -0.863 -5.546 1.00 75.55 C ATOM 558 OE1 GLU A 37 3.302 -1.674 -5.234 1.00 21.11 O ATOM 559 OE2 GLU A 37 2.602 0.367 -5.623 1.00 41.41 O ATOM 0 H GLU A 37 -1.630 -0.407 -5.615 1.00 32.05 H new ATOM 0 HA GLU A 37 -1.027 -3.167 -5.800 1.00 2.55 H new ATOM 0 HB2 GLU A 37 0.056 -0.939 -4.033 1.00 51.33 H new ATOM 0 HB3 GLU A 37 0.755 -2.545 -4.099 1.00 51.33 H new ATOM 0 HG2 GLU A 37 1.131 -2.259 -6.556 1.00 20.22 H new ATOM 0 HG3 GLU A 37 0.477 -0.636 -6.454 1.00 20.22 H new ATOM 566 N LEU A 38 -2.820 -2.367 -3.242 1.00 35.23 N ATOM 567 CA LEU A 38 -3.671 -2.967 -2.205 1.00 3.21 C ATOM 568 C LEU A 38 -4.715 -3.914 -2.821 1.00 35.33 C ATOM 569 O LEU A 38 -4.706 -5.120 -2.561 1.00 5.30 O ATOM 570 CB LEU A 38 -4.387 -1.876 -1.392 1.00 22.31 C ATOM 571 CG LEU A 38 -3.505 -1.081 -0.418 1.00 11.43 C ATOM 572 CD1 LEU A 38 -4.288 0.083 0.170 1.00 72.15 C ATOM 573 CD2 LEU A 38 -2.974 -1.984 0.696 1.00 51.23 C ATOM 0 H LEU A 38 -3.044 -1.396 -3.459 1.00 35.23 H new ATOM 0 HA LEU A 38 -3.023 -3.542 -1.544 1.00 3.21 H new ATOM 0 HB2 LEU A 38 -4.850 -1.176 -2.088 1.00 22.31 H new ATOM 0 HB3 LEU A 38 -5.193 -2.342 -0.825 1.00 22.31 H new ATOM 0 HG LEU A 38 -2.652 -0.687 -0.971 1.00 11.43 H new ATOM 0 HD11 LEU A 38 -3.652 0.639 0.859 1.00 72.15 H new ATOM 0 HD12 LEU A 38 -4.617 0.743 -0.633 1.00 72.15 H new ATOM 0 HD13 LEU A 38 -5.158 -0.297 0.706 1.00 72.15 H new ATOM 0 HD21 LEU A 38 -2.352 -1.399 1.373 1.00 51.23 H new ATOM 0 HD22 LEU A 38 -3.811 -2.410 1.249 1.00 51.23 H new ATOM 0 HD23 LEU A 38 -2.380 -2.788 0.261 1.00 51.23 H new ATOM 585 N LYS A 39 -5.597 -3.362 -3.656 1.00 20.13 N ATOM 586 CA LYS A 39 -6.729 -4.117 -4.214 1.00 43.40 C ATOM 587 C LYS A 39 -6.269 -5.300 -5.089 1.00 41.54 C ATOM 588 O LYS A 39 -6.919 -6.345 -5.118 1.00 64.31 O ATOM 589 CB LYS A 39 -7.659 -3.172 -4.997 1.00 41.24 C ATOM 590 CG LYS A 39 -7.026 -2.540 -6.232 1.00 0.31 C ATOM 591 CD LYS A 39 -7.841 -1.353 -6.751 1.00 61.01 C ATOM 592 CE LYS A 39 -9.296 -1.721 -7.034 1.00 62.43 C ATOM 593 NZ LYS A 39 -9.426 -2.741 -8.108 1.00 62.13 N ATOM 0 H LYS A 39 -5.552 -2.391 -3.964 1.00 20.13 H new ATOM 0 HA LYS A 39 -7.284 -4.547 -3.381 1.00 43.40 H new ATOM 0 HB2 LYS A 39 -8.546 -3.727 -5.303 1.00 41.24 H new ATOM 0 HB3 LYS A 39 -7.994 -2.378 -4.330 1.00 41.24 H new ATOM 0 HG2 LYS A 39 -6.016 -2.209 -5.992 1.00 0.31 H new ATOM 0 HG3 LYS A 39 -6.937 -3.290 -7.018 1.00 0.31 H new ATOM 0 HD2 LYS A 39 -7.810 -0.547 -6.018 1.00 61.01 H new ATOM 0 HD3 LYS A 39 -7.382 -0.972 -7.663 1.00 61.01 H new ATOM 0 HE2 LYS A 39 -9.756 -2.099 -6.121 1.00 62.43 H new ATOM 0 HE3 LYS A 39 -9.845 -0.824 -7.320 1.00 62.43 H new ATOM 0 HZ1 LYS A 39 -10.432 -2.956 -8.262 1.00 62.13 H new ATOM 0 HZ2 LYS A 39 -9.012 -2.373 -8.988 1.00 62.13 H new ATOM 0 HZ3 LYS A 39 -8.926 -3.608 -7.826 1.00 62.13 H new ATOM 607 N LEU A 40 -5.140 -5.142 -5.784 1.00 50.33 N ATOM 608 CA LEU A 40 -4.548 -6.244 -6.562 1.00 31.31 C ATOM 609 C LEU A 40 -4.141 -7.415 -5.647 1.00 1.04 C ATOM 610 O LEU A 40 -4.112 -8.574 -6.074 1.00 4.10 O ATOM 611 CB LEU A 40 -3.327 -5.747 -7.357 1.00 34.53 C ATOM 612 CG LEU A 40 -3.635 -4.760 -8.499 1.00 65.24 C ATOM 613 CD1 LEU A 40 -2.344 -4.230 -9.119 1.00 11.13 C ATOM 614 CD2 LEU A 40 -4.510 -5.421 -9.563 1.00 50.33 C ATOM 0 H LEU A 40 -4.616 -4.268 -5.827 1.00 50.33 H new ATOM 0 HA LEU A 40 -5.304 -6.603 -7.260 1.00 31.31 H new ATOM 0 HB2 LEU A 40 -2.635 -5.269 -6.664 1.00 34.53 H new ATOM 0 HB3 LEU A 40 -2.812 -6.611 -7.776 1.00 34.53 H new ATOM 0 HG LEU A 40 -4.184 -3.917 -8.080 1.00 65.24 H new ATOM 0 HD11 LEU A 40 -2.585 -3.535 -9.923 1.00 11.13 H new ATOM 0 HD12 LEU A 40 -1.759 -3.715 -8.357 1.00 11.13 H new ATOM 0 HD13 LEU A 40 -1.765 -5.062 -9.520 1.00 11.13 H new ATOM 0 HD21 LEU A 40 -4.716 -4.707 -10.360 1.00 50.33 H new ATOM 0 HD22 LEU A 40 -3.990 -6.286 -9.976 1.00 50.33 H new ATOM 0 HD23 LEU A 40 -5.449 -5.743 -9.113 1.00 50.33 H new ATOM 626 N ARG A 41 -3.837 -7.105 -4.387 1.00 2.10 N ATOM 627 CA ARG A 41 -3.445 -8.122 -3.401 1.00 70.32 C ATOM 628 C ARG A 41 -4.594 -8.410 -2.412 1.00 45.14 C ATOM 629 O ARG A 41 -4.372 -8.956 -1.329 1.00 35.12 O ATOM 630 CB ARG A 41 -2.184 -7.664 -2.651 1.00 52.42 C ATOM 631 CG ARG A 41 -1.023 -7.296 -3.580 1.00 70.13 C ATOM 632 CD ARG A 41 0.296 -7.126 -2.827 1.00 12.12 C ATOM 633 NE ARG A 41 0.238 -6.089 -1.799 1.00 75.50 N ATOM 634 CZ ARG A 41 1.059 -6.028 -0.778 1.00 24.01 C ATOM 635 NH1 ARG A 41 1.977 -6.928 -0.620 1.00 13.35 N ATOM 636 NH2 ARG A 41 0.949 -5.076 0.094 1.00 34.41 N ATOM 0 H ARG A 41 -3.854 -6.154 -4.020 1.00 2.10 H new ATOM 0 HA ARG A 41 -3.225 -9.049 -3.930 1.00 70.32 H new ATOM 0 HB2 ARG A 41 -2.432 -6.802 -2.032 1.00 52.42 H new ATOM 0 HB3 ARG A 41 -1.863 -8.458 -1.977 1.00 52.42 H new ATOM 0 HG2 ARG A 41 -0.908 -8.071 -4.338 1.00 70.13 H new ATOM 0 HG3 ARG A 41 -1.260 -6.370 -4.104 1.00 70.13 H new ATOM 0 HD2 ARG A 41 0.568 -8.074 -2.363 1.00 12.12 H new ATOM 0 HD3 ARG A 41 1.085 -6.881 -3.538 1.00 12.12 H new ATOM 0 HE ARG A 41 -0.482 -5.371 -1.880 1.00 75.50 H new ATOM 0 HH11 ARG A 41 2.065 -7.690 -1.292 1.00 13.35 H new ATOM 0 HH12 ARG A 41 2.612 -6.874 0.176 1.00 13.35 H new ATOM 0 HH21 ARG A 41 0.221 -4.369 -0.012 1.00 34.41 H new ATOM 0 HH22 ARG A 41 1.590 -5.033 0.886 1.00 34.41 H new ATOM 650 N SER A 42 -5.819 -8.041 -2.807 1.00 12.34 N ATOM 651 CA SER A 42 -7.040 -8.296 -2.012 1.00 11.02 C ATOM 652 C SER A 42 -7.092 -7.463 -0.719 1.00 21.25 C ATOM 653 O SER A 42 -7.918 -7.714 0.160 1.00 22.14 O ATOM 654 CB SER A 42 -7.174 -9.792 -1.675 1.00 42.44 C ATOM 655 OG SER A 42 -7.148 -10.594 -2.847 1.00 3.21 O ATOM 0 H SER A 42 -5.998 -7.556 -3.687 1.00 12.34 H new ATOM 0 HA SER A 42 -7.880 -7.988 -2.634 1.00 11.02 H new ATOM 0 HB2 SER A 42 -6.363 -10.090 -1.011 1.00 42.44 H new ATOM 0 HB3 SER A 42 -8.106 -9.963 -1.137 1.00 42.44 H new ATOM 0 HG SER A 42 -7.233 -11.538 -2.599 1.00 3.21 H new ATOM 661 N LEU A 43 -6.226 -6.463 -0.614 1.00 64.14 N ATOM 662 CA LEU A 43 -6.198 -5.573 0.552 1.00 62.11 C ATOM 663 C LEU A 43 -7.237 -4.445 0.413 1.00 30.42 C ATOM 664 O LEU A 43 -7.386 -3.859 -0.661 1.00 70.41 O ATOM 665 CB LEU A 43 -4.792 -4.983 0.722 1.00 72.41 C ATOM 666 CG LEU A 43 -3.707 -5.988 1.144 1.00 33.45 C ATOM 667 CD1 LEU A 43 -2.311 -5.387 0.983 1.00 10.34 C ATOM 668 CD2 LEU A 43 -3.929 -6.421 2.588 1.00 10.54 C ATOM 0 H LEU A 43 -5.528 -6.243 -1.324 1.00 64.14 H new ATOM 0 HA LEU A 43 -6.452 -6.156 1.437 1.00 62.11 H new ATOM 0 HB2 LEU A 43 -4.492 -4.523 -0.220 1.00 72.41 H new ATOM 0 HB3 LEU A 43 -4.837 -4.187 1.466 1.00 72.41 H new ATOM 0 HG LEU A 43 -3.778 -6.860 0.494 1.00 33.45 H new ATOM 0 HD11 LEU A 43 -1.563 -6.118 1.288 1.00 10.34 H new ATOM 0 HD12 LEU A 43 -2.149 -5.116 -0.060 1.00 10.34 H new ATOM 0 HD13 LEU A 43 -2.224 -4.497 1.606 1.00 10.34 H new ATOM 0 HD21 LEU A 43 -3.156 -7.133 2.877 1.00 10.54 H new ATOM 0 HD22 LEU A 43 -3.882 -5.549 3.241 1.00 10.54 H new ATOM 0 HD23 LEU A 43 -4.908 -6.891 2.680 1.00 10.54 H new ATOM 680 N PRO A 44 -7.975 -4.130 1.497 1.00 40.23 N ATOM 681 CA PRO A 44 -9.018 -3.089 1.471 1.00 42.44 C ATOM 682 C PRO A 44 -8.456 -1.655 1.464 1.00 73.05 C ATOM 683 O PRO A 44 -7.661 -1.276 2.325 1.00 14.12 O ATOM 684 CB PRO A 44 -9.802 -3.361 2.760 1.00 72.43 C ATOM 685 CG PRO A 44 -8.800 -3.955 3.688 1.00 44.13 C ATOM 686 CD PRO A 44 -7.866 -4.767 2.826 1.00 52.32 C ATOM 0 HA PRO A 44 -9.616 -3.139 0.561 1.00 42.44 H new ATOM 0 HB2 PRO A 44 -10.226 -2.443 3.168 1.00 72.43 H new ATOM 0 HB3 PRO A 44 -10.633 -4.044 2.583 1.00 72.43 H new ATOM 0 HG2 PRO A 44 -8.258 -3.178 4.226 1.00 44.13 H new ATOM 0 HG3 PRO A 44 -9.285 -4.582 4.436 1.00 44.13 H new ATOM 0 HD2 PRO A 44 -6.844 -4.735 3.203 1.00 52.32 H new ATOM 0 HD3 PRO A 44 -8.161 -5.816 2.793 1.00 52.32 H new ATOM 694 N VAL A 45 -8.896 -0.859 0.492 1.00 73.33 N ATOM 695 CA VAL A 45 -8.456 0.538 0.356 1.00 11.54 C ATOM 696 C VAL A 45 -9.295 1.499 1.226 1.00 42.24 C ATOM 697 O VAL A 45 -9.323 2.710 0.990 1.00 2.23 O ATOM 698 CB VAL A 45 -8.534 0.987 -1.125 1.00 62.41 C ATOM 699 CG1 VAL A 45 -7.676 0.084 -2.011 1.00 24.24 C ATOM 700 CG2 VAL A 45 -9.985 1.011 -1.613 1.00 14.13 C ATOM 0 H VAL A 45 -9.562 -1.156 -0.221 1.00 73.33 H new ATOM 0 HA VAL A 45 -7.424 0.581 0.703 1.00 11.54 H new ATOM 0 HB VAL A 45 -8.140 2.001 -1.192 1.00 62.41 H new ATOM 0 HG11 VAL A 45 -7.746 0.418 -3.046 1.00 24.24 H new ATOM 0 HG12 VAL A 45 -6.638 0.133 -1.683 1.00 24.24 H new ATOM 0 HG13 VAL A 45 -8.032 -0.944 -1.936 1.00 24.24 H new ATOM 0 HG21 VAL A 45 -10.013 1.329 -2.655 1.00 14.13 H new ATOM 0 HG22 VAL A 45 -10.414 0.013 -1.527 1.00 14.13 H new ATOM 0 HG23 VAL A 45 -10.562 1.708 -1.005 1.00 14.13 H new ATOM 710 N SER A 46 -9.949 0.956 2.247 1.00 22.41 N ATOM 711 CA SER A 46 -10.847 1.741 3.107 1.00 12.00 C ATOM 712 C SER A 46 -10.064 2.579 4.134 1.00 64.03 C ATOM 713 O SER A 46 -10.201 2.384 5.347 1.00 52.31 O ATOM 714 CB SER A 46 -11.827 0.807 3.840 1.00 52.33 C ATOM 715 OG SER A 46 -12.487 -0.076 2.938 1.00 52.43 O ATOM 0 H SER A 46 -9.878 -0.028 2.505 1.00 22.41 H new ATOM 0 HA SER A 46 -11.402 2.426 2.466 1.00 12.00 H new ATOM 0 HB2 SER A 46 -11.286 0.226 4.588 1.00 52.33 H new ATOM 0 HB3 SER A 46 -12.568 1.403 4.374 1.00 52.33 H new ATOM 0 HG SER A 46 -13.100 -0.655 3.437 1.00 52.43 H new ATOM 721 N GLY A 47 -9.247 3.514 3.653 1.00 21.55 N ATOM 722 CA GLY A 47 -8.463 4.352 4.556 1.00 72.21 C ATOM 723 C GLY A 47 -7.772 5.528 3.868 1.00 45.23 C ATOM 724 O GLY A 47 -7.935 5.746 2.664 1.00 64.54 O ATOM 0 H GLY A 47 -9.112 3.708 2.661 1.00 21.55 H new ATOM 0 HA2 GLY A 47 -9.117 4.736 5.339 1.00 72.21 H new ATOM 0 HA3 GLY A 47 -7.708 3.735 5.044 1.00 72.21 H new ATOM 728 N THR A 48 -7.001 6.287 4.646 1.00 64.12 N ATOM 729 CA THR A 48 -6.263 7.453 4.132 1.00 15.01 C ATOM 730 C THR A 48 -4.944 7.033 3.471 1.00 54.41 C ATOM 731 O THR A 48 -4.537 5.875 3.574 1.00 70.21 O ATOM 732 CB THR A 48 -5.937 8.447 5.272 1.00 45.11 C ATOM 733 OG1 THR A 48 -5.013 7.847 6.197 1.00 23.42 O ATOM 734 CG2 THR A 48 -7.202 8.869 6.014 1.00 64.33 C ATOM 0 H THR A 48 -6.867 6.118 5.643 1.00 64.12 H new ATOM 0 HA THR A 48 -6.906 7.931 3.393 1.00 15.01 H new ATOM 0 HB THR A 48 -5.487 9.334 4.827 1.00 45.11 H new ATOM 0 HG1 THR A 48 -4.810 8.482 6.915 1.00 23.42 H new ATOM 0 HG21 THR A 48 -6.941 9.567 6.809 1.00 64.33 H new ATOM 0 HG22 THR A 48 -7.888 9.351 5.318 1.00 64.33 H new ATOM 0 HG23 THR A 48 -7.681 7.990 6.446 1.00 64.33 H new ATOM 742 N LYS A 49 -4.266 7.982 2.814 1.00 24.21 N ATOM 743 CA LYS A 49 -2.964 7.713 2.174 1.00 54.35 C ATOM 744 C LYS A 49 -2.013 6.969 3.123 1.00 3.01 C ATOM 745 O LYS A 49 -1.374 5.986 2.740 1.00 41.22 O ATOM 746 CB LYS A 49 -2.299 9.026 1.726 1.00 42.43 C ATOM 747 CG LYS A 49 -0.912 8.827 1.114 1.00 34.23 C ATOM 748 CD LYS A 49 -0.156 10.144 0.945 1.00 33.30 C ATOM 749 CE LYS A 49 1.262 9.914 0.426 1.00 52.20 C ATOM 750 NZ LYS A 49 2.060 11.170 0.397 1.00 61.33 N ATOM 0 H LYS A 49 -4.593 8.942 2.709 1.00 24.21 H new ATOM 0 HA LYS A 49 -3.157 7.083 1.305 1.00 54.35 H new ATOM 0 HB2 LYS A 49 -2.942 9.520 0.997 1.00 42.43 H new ATOM 0 HB3 LYS A 49 -2.217 9.694 2.583 1.00 42.43 H new ATOM 0 HG2 LYS A 49 -0.331 8.156 1.747 1.00 34.23 H new ATOM 0 HG3 LYS A 49 -1.012 8.342 0.143 1.00 34.23 H new ATOM 0 HD2 LYS A 49 -0.697 10.789 0.253 1.00 33.30 H new ATOM 0 HD3 LYS A 49 -0.114 10.666 1.901 1.00 33.30 H new ATOM 0 HE2 LYS A 49 1.764 9.181 1.058 1.00 52.20 H new ATOM 0 HE3 LYS A 49 1.216 9.491 -0.578 1.00 52.20 H new ATOM 0 HZ1 LYS A 49 2.972 10.991 -0.071 1.00 61.33 H new ATOM 0 HZ2 LYS A 49 1.539 11.901 -0.128 1.00 61.33 H new ATOM 0 HZ3 LYS A 49 2.228 11.497 1.370 1.00 61.33 H new ATOM 764 N THR A 50 -1.926 7.452 4.361 1.00 2.35 N ATOM 765 CA THR A 50 -1.065 6.844 5.378 1.00 20.34 C ATOM 766 C THR A 50 -1.443 5.376 5.621 1.00 45.45 C ATOM 767 O THR A 50 -0.577 4.499 5.646 1.00 2.13 O ATOM 768 CB THR A 50 -1.150 7.615 6.717 1.00 11.25 C ATOM 769 OG1 THR A 50 -1.011 9.027 6.485 1.00 11.23 O ATOM 770 CG2 THR A 50 -0.064 7.160 7.687 1.00 3.14 C ATOM 0 H THR A 50 -2.444 8.268 4.687 1.00 2.35 H new ATOM 0 HA THR A 50 -0.044 6.893 5.000 1.00 20.34 H new ATOM 0 HB THR A 50 -2.124 7.405 7.158 1.00 11.25 H new ATOM 0 HG1 THR A 50 -1.068 9.506 7.338 1.00 11.23 H new ATOM 0 HG21 THR A 50 -0.150 7.720 8.618 1.00 3.14 H new ATOM 0 HG22 THR A 50 -0.181 6.096 7.891 1.00 3.14 H new ATOM 0 HG23 THR A 50 0.916 7.339 7.245 1.00 3.14 H new ATOM 778 N GLU A 51 -2.744 5.112 5.775 1.00 55.12 N ATOM 779 CA GLU A 51 -3.237 3.746 6.004 1.00 42.12 C ATOM 780 C GLU A 51 -2.846 2.808 4.851 1.00 61.52 C ATOM 781 O GLU A 51 -2.455 1.661 5.073 1.00 22.42 O ATOM 782 CB GLU A 51 -4.766 3.742 6.164 1.00 53.43 C ATOM 783 CG GLU A 51 -5.288 4.625 7.297 1.00 63.13 C ATOM 784 CD GLU A 51 -4.744 4.238 8.666 1.00 73.22 C ATOM 785 OE1 GLU A 51 -4.664 3.027 8.968 1.00 33.23 O ATOM 786 OE2 GLU A 51 -4.423 5.145 9.459 1.00 60.21 O ATOM 0 H GLU A 51 -3.475 5.823 5.746 1.00 55.12 H new ATOM 0 HA GLU A 51 -2.774 3.384 6.922 1.00 42.12 H new ATOM 0 HB2 GLU A 51 -5.217 4.070 5.228 1.00 53.43 H new ATOM 0 HB3 GLU A 51 -5.098 2.718 6.336 1.00 53.43 H new ATOM 0 HG2 GLU A 51 -5.025 5.662 7.090 1.00 63.13 H new ATOM 0 HG3 GLU A 51 -6.376 4.570 7.318 1.00 63.13 H new ATOM 793 N LEU A 52 -2.963 3.310 3.619 1.00 23.20 N ATOM 794 CA LEU A 52 -2.613 2.534 2.424 1.00 32.31 C ATOM 795 C LEU A 52 -1.149 2.068 2.486 1.00 2.21 C ATOM 796 O LEU A 52 -0.844 0.887 2.307 1.00 0.42 O ATOM 797 CB LEU A 52 -2.836 3.376 1.154 1.00 74.42 C ATOM 798 CG LEU A 52 -4.193 4.103 1.055 1.00 4.30 C ATOM 799 CD1 LEU A 52 -4.305 4.855 -0.267 1.00 60.41 C ATOM 800 CD2 LEU A 52 -5.356 3.129 1.228 1.00 4.10 C ATOM 0 H LEU A 52 -3.298 4.253 3.422 1.00 23.20 H new ATOM 0 HA LEU A 52 -3.259 1.657 2.390 1.00 32.31 H new ATOM 0 HB2 LEU A 52 -2.042 4.120 1.091 1.00 74.42 H new ATOM 0 HB3 LEU A 52 -2.731 2.724 0.287 1.00 74.42 H new ATOM 0 HG LEU A 52 -4.245 4.828 1.867 1.00 4.30 H new ATOM 0 HD11 LEU A 52 -5.269 5.361 -0.317 1.00 60.41 H new ATOM 0 HD12 LEU A 52 -3.505 5.592 -0.335 1.00 60.41 H new ATOM 0 HD13 LEU A 52 -4.221 4.151 -1.095 1.00 60.41 H new ATOM 0 HD21 LEU A 52 -6.299 3.671 1.153 1.00 4.10 H new ATOM 0 HD22 LEU A 52 -5.312 2.368 0.449 1.00 4.10 H new ATOM 0 HD23 LEU A 52 -5.288 2.652 2.206 1.00 4.10 H new ATOM 812 N ILE A 53 -0.255 3.015 2.761 1.00 4.34 N ATOM 813 CA ILE A 53 1.180 2.732 2.884 1.00 0.23 C ATOM 814 C ILE A 53 1.462 1.729 4.011 1.00 34.32 C ATOM 815 O ILE A 53 2.110 0.698 3.803 1.00 43.12 O ATOM 816 CB ILE A 53 1.973 4.032 3.175 1.00 51.02 C ATOM 817 CG1 ILE A 53 1.691 5.083 2.093 1.00 53.32 C ATOM 818 CG2 ILE A 53 3.475 3.745 3.273 1.00 63.12 C ATOM 819 CD1 ILE A 53 2.262 6.450 2.404 1.00 65.23 C ATOM 0 H ILE A 53 -0.499 3.995 2.905 1.00 4.34 H new ATOM 0 HA ILE A 53 1.500 2.304 1.934 1.00 0.23 H new ATOM 0 HB ILE A 53 1.643 4.427 4.136 1.00 51.02 H new ATOM 0 HG12 ILE A 53 2.103 4.735 1.146 1.00 53.32 H new ATOM 0 HG13 ILE A 53 0.613 5.172 1.959 1.00 53.32 H new ATOM 0 HG21 ILE A 53 4.010 4.672 3.478 1.00 63.12 H new ATOM 0 HG22 ILE A 53 3.658 3.035 4.080 1.00 63.12 H new ATOM 0 HG23 ILE A 53 3.827 3.323 2.332 1.00 63.12 H new ATOM 0 HD11 ILE A 53 2.021 7.138 1.593 1.00 65.23 H new ATOM 0 HD12 ILE A 53 1.832 6.821 3.334 1.00 65.23 H new ATOM 0 HD13 ILE A 53 3.345 6.377 2.509 1.00 65.23 H new ATOM 831 N GLU A 54 0.965 2.044 5.204 1.00 21.24 N ATOM 832 CA GLU A 54 1.201 1.221 6.394 1.00 30.15 C ATOM 833 C GLU A 54 0.651 -0.205 6.230 1.00 35.14 C ATOM 834 O GLU A 54 1.271 -1.168 6.679 1.00 74.42 O ATOM 835 CB GLU A 54 0.581 1.888 7.628 1.00 44.10 C ATOM 836 CG GLU A 54 1.138 3.280 7.920 1.00 33.50 C ATOM 837 CD GLU A 54 0.533 3.929 9.156 1.00 53.52 C ATOM 838 OE1 GLU A 54 -0.641 3.644 9.484 1.00 44.13 O ATOM 839 OE2 GLU A 54 1.226 4.746 9.801 1.00 40.20 O ATOM 0 H GLU A 54 0.391 2.870 5.376 1.00 21.24 H new ATOM 0 HA GLU A 54 2.280 1.141 6.527 1.00 30.15 H new ATOM 0 HB2 GLU A 54 -0.497 1.960 7.487 1.00 44.10 H new ATOM 0 HB3 GLU A 54 0.747 1.251 8.496 1.00 44.10 H new ATOM 0 HG2 GLU A 54 2.218 3.211 8.048 1.00 33.50 H new ATOM 0 HG3 GLU A 54 0.959 3.922 7.058 1.00 33.50 H new ATOM 846 N ARG A 55 -0.506 -0.346 5.580 1.00 73.41 N ATOM 847 CA ARG A 55 -1.106 -1.671 5.373 1.00 14.22 C ATOM 848 C ARG A 55 -0.343 -2.466 4.299 1.00 43.53 C ATOM 849 O ARG A 55 -0.176 -3.682 4.419 1.00 51.34 O ATOM 850 CB ARG A 55 -2.592 -1.558 5.008 1.00 62.32 C ATOM 851 CG ARG A 55 -3.330 -2.894 5.081 1.00 53.23 C ATOM 852 CD ARG A 55 -4.843 -2.723 5.014 1.00 31.25 C ATOM 853 NE ARG A 55 -5.543 -3.960 5.365 1.00 21.13 N ATOM 854 CZ ARG A 55 -6.473 -4.044 6.280 1.00 4.14 C ATOM 855 NH1 ARG A 55 -6.815 -3.003 6.975 1.00 13.40 N ATOM 856 NH2 ARG A 55 -7.052 -5.177 6.511 1.00 24.34 N ATOM 0 H ARG A 55 -1.043 0.429 5.191 1.00 73.41 H new ATOM 0 HA ARG A 55 -1.030 -2.215 6.315 1.00 14.22 H new ATOM 0 HB2 ARG A 55 -3.072 -0.847 5.680 1.00 62.32 H new ATOM 0 HB3 ARG A 55 -2.683 -1.154 4.000 1.00 62.32 H new ATOM 0 HG2 ARG A 55 -3.002 -3.533 4.261 1.00 53.23 H new ATOM 0 HG3 ARG A 55 -3.065 -3.403 6.008 1.00 53.23 H new ATOM 0 HD2 ARG A 55 -5.150 -1.926 5.692 1.00 31.25 H new ATOM 0 HD3 ARG A 55 -5.130 -2.415 4.009 1.00 31.25 H new ATOM 0 HE ARG A 55 -5.289 -4.811 4.863 1.00 21.13 H new ATOM 0 HH11 ARG A 55 -6.357 -2.107 6.810 1.00 13.40 H new ATOM 0 HH12 ARG A 55 -7.542 -3.081 7.686 1.00 13.40 H new ATOM 0 HH21 ARG A 55 -6.783 -6.005 5.979 1.00 24.34 H new ATOM 0 HH22 ARG A 55 -7.778 -5.243 7.225 1.00 24.34 H new ATOM 870 N LEU A 56 0.117 -1.781 3.246 1.00 4.35 N ATOM 871 CA LEU A 56 1.032 -2.396 2.274 1.00 31.32 C ATOM 872 C LEU A 56 2.239 -3.002 3.002 1.00 2.23 C ATOM 873 O LEU A 56 2.618 -4.151 2.758 1.00 14.50 O ATOM 874 CB LEU A 56 1.516 -1.359 1.242 1.00 50.52 C ATOM 875 CG LEU A 56 0.505 -0.972 0.148 1.00 53.21 C ATOM 876 CD1 LEU A 56 1.016 0.223 -0.657 1.00 71.23 C ATOM 877 CD2 LEU A 56 0.230 -2.163 -0.774 1.00 12.32 C ATOM 0 H LEU A 56 -0.125 -0.811 3.045 1.00 4.35 H new ATOM 0 HA LEU A 56 0.492 -3.183 1.747 1.00 31.32 H new ATOM 0 HB2 LEU A 56 1.808 -0.454 1.775 1.00 50.52 H new ATOM 0 HB3 LEU A 56 2.413 -1.748 0.759 1.00 50.52 H new ATOM 0 HG LEU A 56 -0.430 -0.687 0.630 1.00 53.21 H new ATOM 0 HD11 LEU A 56 0.288 0.482 -1.426 1.00 71.23 H new ATOM 0 HD12 LEU A 56 1.160 1.075 0.008 1.00 71.23 H new ATOM 0 HD13 LEU A 56 1.965 -0.034 -1.128 1.00 71.23 H new ATOM 0 HD21 LEU A 56 -0.487 -1.871 -1.541 1.00 12.32 H new ATOM 0 HD22 LEU A 56 1.160 -2.479 -1.247 1.00 12.32 H new ATOM 0 HD23 LEU A 56 -0.179 -2.988 -0.191 1.00 12.32 H new ATOM 889 N ARG A 57 2.819 -2.212 3.905 1.00 11.34 N ATOM 890 CA ARG A 57 3.975 -2.628 4.705 1.00 61.51 C ATOM 891 C ARG A 57 3.634 -3.795 5.649 1.00 2.24 C ATOM 892 O ARG A 57 4.260 -4.846 5.586 1.00 4.44 O ATOM 893 CB ARG A 57 4.493 -1.429 5.509 1.00 72.51 C ATOM 894 CG ARG A 57 5.067 -0.310 4.643 1.00 40.34 C ATOM 895 CD ARG A 57 5.326 0.958 5.451 1.00 15.52 C ATOM 896 NE ARG A 57 6.133 0.710 6.644 1.00 35.40 N ATOM 897 CZ ARG A 57 7.118 1.470 7.040 1.00 53.44 C ATOM 898 NH1 ARG A 57 7.524 2.468 6.319 1.00 22.11 N ATOM 899 NH2 ARG A 57 7.717 1.210 8.155 1.00 2.53 N ATOM 0 H ARG A 57 2.501 -1.263 4.104 1.00 11.34 H new ATOM 0 HA ARG A 57 4.749 -2.982 4.024 1.00 61.51 H new ATOM 0 HB2 ARG A 57 3.678 -1.028 6.112 1.00 72.51 H new ATOM 0 HB3 ARG A 57 5.262 -1.772 6.201 1.00 72.51 H new ATOM 0 HG2 ARG A 57 5.998 -0.646 4.186 1.00 40.34 H new ATOM 0 HG3 ARG A 57 4.375 -0.088 3.831 1.00 40.34 H new ATOM 0 HD2 ARG A 57 5.832 1.689 4.820 1.00 15.52 H new ATOM 0 HD3 ARG A 57 4.373 1.397 5.746 1.00 15.52 H new ATOM 0 HE ARG A 57 5.912 -0.112 7.205 1.00 35.40 H new ATOM 0 HH11 ARG A 57 7.072 2.670 5.427 1.00 22.11 H new ATOM 0 HH12 ARG A 57 8.295 3.051 6.644 1.00 22.11 H new ATOM 0 HH21 ARG A 57 7.420 0.415 8.720 1.00 2.53 H new ATOM 0 HH22 ARG A 57 8.487 1.800 8.470 1.00 2.53 H new ATOM 913 N ALA A 58 2.633 -3.602 6.510 1.00 5.43 N ATOM 914 CA ALA A 58 2.225 -4.627 7.485 1.00 21.31 C ATOM 915 C ALA A 58 1.954 -5.984 6.817 1.00 3.23 C ATOM 916 O ALA A 58 2.387 -7.033 7.307 1.00 1.42 O ATOM 917 CB ALA A 58 0.988 -4.161 8.251 1.00 3.23 C ATOM 0 H ALA A 58 2.085 -2.743 6.555 1.00 5.43 H new ATOM 0 HA ALA A 58 3.053 -4.765 8.180 1.00 21.31 H new ATOM 0 HB1 ALA A 58 0.695 -4.927 8.969 1.00 3.23 H new ATOM 0 HB2 ALA A 58 1.215 -3.235 8.780 1.00 3.23 H new ATOM 0 HB3 ALA A 58 0.170 -3.988 7.551 1.00 3.23 H new ATOM 923 N TYR A 59 1.236 -5.959 5.695 1.00 4.55 N ATOM 924 CA TYR A 59 0.926 -7.183 4.947 1.00 5.50 C ATOM 925 C TYR A 59 2.189 -7.808 4.324 1.00 41.14 C ATOM 926 O TYR A 59 2.360 -9.027 4.339 1.00 41.20 O ATOM 927 CB TYR A 59 -0.111 -6.894 3.856 1.00 1.23 C ATOM 928 CG TYR A 59 -0.478 -8.110 3.021 1.00 71.14 C ATOM 929 CD1 TYR A 59 -1.222 -9.151 3.565 1.00 51.41 C ATOM 930 CD2 TYR A 59 -0.068 -8.221 1.697 1.00 73.42 C ATOM 931 CE1 TYR A 59 -1.555 -10.260 2.811 1.00 53.53 C ATOM 932 CE2 TYR A 59 -0.395 -9.326 0.939 1.00 73.04 C ATOM 933 CZ TYR A 59 -1.135 -10.345 1.500 1.00 71.21 C ATOM 934 OH TYR A 59 -1.454 -11.452 0.744 1.00 10.34 O ATOM 0 H TYR A 59 0.857 -5.107 5.282 1.00 4.55 H new ATOM 0 HA TYR A 59 0.513 -7.902 5.654 1.00 5.50 H new ATOM 0 HB2 TYR A 59 -1.014 -6.499 4.321 1.00 1.23 H new ATOM 0 HB3 TYR A 59 0.275 -6.116 3.198 1.00 1.23 H new ATOM 0 HD1 TYR A 59 -1.545 -9.092 4.594 1.00 51.41 H new ATOM 0 HD2 TYR A 59 0.517 -7.428 1.254 1.00 73.42 H new ATOM 0 HE1 TYR A 59 -2.141 -11.056 3.246 1.00 53.53 H new ATOM 0 HE2 TYR A 59 -0.073 -9.393 -0.090 1.00 73.04 H new ATOM 0 HH TYR A 59 -1.082 -11.351 -0.157 1.00 10.34 H new ATOM 944 N GLN A 60 3.070 -6.973 3.779 1.00 42.11 N ATOM 945 CA GLN A 60 4.309 -7.461 3.158 1.00 30.12 C ATOM 946 C GLN A 60 5.283 -7.988 4.228 1.00 23.21 C ATOM 947 O GLN A 60 6.010 -8.955 4.007 1.00 11.00 O ATOM 948 CB GLN A 60 4.953 -6.335 2.327 1.00 4.31 C ATOM 949 CG GLN A 60 5.936 -6.813 1.252 1.00 50.04 C ATOM 950 CD GLN A 60 7.291 -7.239 1.797 1.00 31.14 C ATOM 951 OE1 GLN A 60 7.769 -6.717 2.796 1.00 24.32 O ATOM 952 NE2 GLN A 60 7.920 -8.187 1.134 1.00 61.01 N ATOM 0 H GLN A 60 2.955 -5.960 3.752 1.00 42.11 H new ATOM 0 HA GLN A 60 4.070 -8.291 2.493 1.00 30.12 H new ATOM 0 HB2 GLN A 60 4.162 -5.759 1.846 1.00 4.31 H new ATOM 0 HB3 GLN A 60 5.476 -5.657 3.002 1.00 4.31 H new ATOM 0 HG2 GLN A 60 5.492 -7.651 0.715 1.00 50.04 H new ATOM 0 HG3 GLN A 60 6.083 -6.012 0.527 1.00 50.04 H new ATOM 0 HE21 GLN A 60 7.492 -8.600 0.305 1.00 61.01 H new ATOM 0 HE22 GLN A 60 8.835 -8.508 1.449 1.00 61.01 H new ATOM 961 N ASP A 61 5.263 -7.355 5.396 1.00 73.53 N ATOM 962 CA ASP A 61 6.116 -7.742 6.521 1.00 14.31 C ATOM 963 C ASP A 61 5.733 -9.126 7.080 1.00 74.35 C ATOM 964 O ASP A 61 6.597 -9.978 7.284 1.00 70.54 O ATOM 965 CB ASP A 61 6.028 -6.675 7.621 1.00 52.42 C ATOM 966 CG ASP A 61 6.770 -7.072 8.884 1.00 32.24 C ATOM 967 OD1 ASP A 61 8.015 -7.085 8.869 1.00 41.13 O ATOM 968 OD2 ASP A 61 6.106 -7.398 9.890 1.00 32.32 O ATOM 0 H ASP A 61 4.656 -6.559 5.593 1.00 73.53 H new ATOM 0 HA ASP A 61 7.143 -7.813 6.162 1.00 14.31 H new ATOM 0 HB2 ASP A 61 6.436 -5.737 7.245 1.00 52.42 H new ATOM 0 HB3 ASP A 61 4.981 -6.493 7.862 1.00 52.42 H new ATOM 973 N GLN A 62 4.438 -9.344 7.321 1.00 22.33 N ATOM 974 CA GLN A 62 3.959 -10.623 7.876 1.00 14.12 C ATOM 975 C GLN A 62 4.251 -11.802 6.931 1.00 12.40 C ATOM 976 O GLN A 62 4.586 -12.901 7.385 1.00 40.41 O ATOM 977 CB GLN A 62 2.456 -10.549 8.189 1.00 55.44 C ATOM 978 CG GLN A 62 1.591 -10.210 6.981 1.00 53.23 C ATOM 979 CD GLN A 62 0.120 -10.079 7.325 1.00 42.53 C ATOM 980 OE1 GLN A 62 -0.634 -11.044 7.256 1.00 11.44 O ATOM 981 NE2 GLN A 62 -0.297 -8.889 7.702 1.00 0.32 N ATOM 0 H GLN A 62 3.703 -8.660 7.144 1.00 22.33 H new ATOM 0 HA GLN A 62 4.505 -10.799 8.803 1.00 14.12 H new ATOM 0 HB2 GLN A 62 2.132 -11.506 8.599 1.00 55.44 H new ATOM 0 HB3 GLN A 62 2.292 -9.799 8.963 1.00 55.44 H new ATOM 0 HG2 GLN A 62 1.940 -9.276 6.541 1.00 53.23 H new ATOM 0 HG3 GLN A 62 1.714 -10.984 6.224 1.00 53.23 H new ATOM 0 HE21 GLN A 62 0.359 -8.109 7.748 1.00 0.32 H new ATOM 0 HE22 GLN A 62 -1.276 -8.746 7.949 1.00 0.32 H new